REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3gas_1_A DATA FIRST_RESID 2 DATA SEQUENCE LNRIIEHXNA HHVEDXKGLL KKFGQVHHAE NVAFKSVDSQ GIVIGYNNNQ DATA SEQUENCE TLRIEFNHEV KDPKDYKNAT IELCQSVEKT HDLKGVEEEV KAFKEGFDSV DATA SEQUENCE CLATLHPNGH VVCSYAPLXS DGKQYYIYVS EVAEHFAGLK NNPHNVEVXF DATA SEQUENCE LEDESKAKSA ILRKRLRYKT NTRFIERGAE FDKAFDSFIE KTGGAGGIKT DATA SEQUENCE IRAXQDFHLI ALDFKEGRFV KGFGQAYDIL GDKIAYVGDK GNPHNFAH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.952 176.870 0.136 0.000 1.165 2 L CA 0.000 54.928 54.840 0.147 0.000 0.813 2 L CB 0.000 42.146 42.059 0.145 0.000 0.961 3 N N -0.274 118.485 118.700 0.099 0.000 2.069 3 N HA -0.212 4.529 4.740 0.002 0.000 0.191 3 N C 1.560 177.125 175.510 0.092 0.000 1.031 3 N CA 1.570 54.674 53.050 0.090 0.000 0.852 3 N CB 0.122 38.647 38.487 0.065 0.000 1.018 3 N HN 0.203 nan 8.380 nan 0.000 0.423 4 R N 0.697 121.245 120.500 0.080 0.000 2.092 4 R HA -0.012 4.329 4.340 0.002 0.000 0.231 4 R C 2.200 178.557 176.300 0.095 0.000 1.119 4 R CA 0.632 56.779 56.100 0.079 0.000 0.970 4 R CB -0.758 29.575 30.300 0.055 0.000 0.864 4 R HN 0.465 nan 8.270 nan 0.000 0.440 5 I N 0.451 121.070 120.570 0.082 0.000 2.252 5 I HA -0.246 3.926 4.170 0.002 0.000 0.245 5 I C 2.282 178.407 176.117 0.013 0.000 1.102 5 I CA 1.149 62.470 61.300 0.034 0.000 1.385 5 I CB -0.268 37.759 38.000 0.044 0.000 1.064 5 I HN 0.036 nan 8.210 nan 0.000 0.414 6 I N 0.713 121.366 120.570 0.138 0.000 2.163 6 I HA -0.327 3.844 4.170 0.002 0.000 0.243 6 I C 2.662 178.856 176.117 0.128 0.000 1.085 6 I CA 1.620 63.054 61.300 0.223 0.000 1.347 6 I CB -0.409 37.745 38.000 0.256 0.000 1.044 6 I HN 0.310 nan 8.210 nan 0.000 0.408 7 E N 0.353 120.618 120.200 0.108 0.000 2.085 7 E HA -0.261 4.090 4.350 0.002 0.000 0.194 7 E C 1.223 177.861 176.600 0.063 0.000 0.994 7 E CA 0.933 57.377 56.400 0.074 0.000 0.801 7 E CB -0.056 29.690 29.700 0.076 0.000 0.743 7 E HN 0.499 nan 8.360 nan 0.000 0.453 11 A N -0.134 122.529 122.820 -0.262 0.000 2.044 11 A HA 0.129 4.450 4.320 0.002 0.000 0.213 11 A C 1.146 178.295 177.584 -0.724 0.000 1.169 11 A CA 1.004 52.729 52.037 -0.521 0.000 0.724 11 A CB -0.191 18.371 19.000 -0.731 0.000 0.840 11 A HN 0.268 nan 8.150 nan 0.000 0.463 12 H N -2.449 116.448 119.070 -0.288 0.000 3.058 12 H HA 0.203 4.761 4.556 0.002 0.000 0.258 12 H C 0.058 175.032 175.328 -0.590 0.000 1.015 12 H CA 0.306 56.087 56.048 -0.445 0.000 1.210 12 H CB 0.411 29.787 29.762 -0.643 0.000 1.481 12 H HN 0.534 nan 8.280 nan 0.000 0.492 13 H N 0.646 119.725 119.070 0.015 0.000 2.549 13 H HA 0.190 4.748 4.556 0.002 0.000 0.253 13 H C 1.573 176.928 175.328 0.045 0.000 1.170 13 H CA 0.001 56.075 56.048 0.043 0.000 0.943 13 H CB 0.917 30.714 29.762 0.059 0.000 1.849 13 H HN 0.006 nan 8.280 nan 0.000 0.603 14 V N 0.579 120.533 119.914 0.066 0.000 2.295 14 V HA -0.220 3.902 4.120 0.002 0.000 0.246 14 V C 2.259 178.397 176.094 0.073 0.000 1.049 14 V CA 1.724 64.065 62.300 0.069 0.000 1.024 14 V CB 0.086 31.925 31.823 0.027 0.000 0.648 14 V HN 0.363 nan 8.190 nan 0.000 0.447 15 E N -0.011 120.223 120.200 0.057 0.000 2.110 15 E HA -0.103 4.248 4.350 0.002 0.000 0.193 15 E C 0.885 177.535 176.600 0.083 0.000 0.988 15 E CA 0.598 57.032 56.400 0.057 0.000 0.804 15 E CB -0.421 29.305 29.700 0.044 0.000 0.745 15 E HN 0.619 nan 8.360 nan 0.000 0.458 19 G N 1.902 110.714 108.800 0.020 0.000 2.418 19 G HA2 -0.194 3.767 3.960 0.002 0.000 0.217 19 G HA3 -0.194 3.767 3.960 0.002 0.000 0.217 19 G C 1.361 176.273 174.900 0.019 0.000 1.158 19 G CA 0.860 45.973 45.100 0.021 0.000 0.771 19 G HN 0.027 nan 8.290 nan 0.000 0.545 20 L N -0.212 121.058 121.223 0.078 0.000 2.093 20 L HA 0.061 4.403 4.340 0.002 0.000 0.208 20 L C 2.877 179.809 176.870 0.103 0.000 1.085 20 L CA 0.350 55.301 54.840 0.186 0.000 0.755 20 L CB -0.327 41.853 42.059 0.202 0.000 0.904 20 L HN 0.176 nan 8.230 nan 0.000 0.435 21 L N -0.056 121.149 121.223 -0.030 0.000 2.046 21 L HA -0.250 4.091 4.340 0.002 0.000 0.208 21 L C 2.734 179.465 176.870 -0.231 0.000 1.077 21 L CA 1.454 56.198 54.840 -0.160 0.000 0.747 21 L CB -0.452 41.434 42.059 -0.288 0.000 0.896 21 L HN 0.268 nan 8.230 nan 0.000 0.432 22 K N 0.694 120.943 120.400 -0.251 0.000 2.001 22 K HA -0.249 4.072 4.320 0.002 0.000 0.208 22 K C 2.254 178.689 176.600 -0.276 0.000 1.048 22 K CA 1.644 57.696 56.287 -0.392 0.000 0.932 22 K CB -0.010 32.332 32.500 -0.263 0.000 0.715 22 K HN 0.068 nan 8.250 nan 0.000 0.437 23 K N -0.494 119.785 120.400 -0.201 0.000 2.002 23 K HA -0.133 4.189 4.320 0.002 0.000 0.209 23 K C 1.835 178.191 176.600 -0.406 0.000 1.048 23 K CA 1.813 57.906 56.287 -0.322 0.000 0.930 23 K CB -0.133 32.084 32.500 -0.471 0.000 0.714 23 K HN 0.108 nan 8.250 nan 0.000 0.438 24 F N -0.822 119.090 119.950 -0.064 0.000 2.473 24 F HA 0.199 4.728 4.527 0.002 0.000 0.294 24 F C 2.088 177.838 175.800 -0.085 0.000 1.103 24 F CA 0.832 58.797 58.000 -0.060 0.000 1.442 24 F CB 0.225 39.191 39.000 -0.057 0.000 1.097 24 F HN 0.184 nan 8.300 nan 0.000 0.547 25 G N -1.788 107.024 108.800 0.020 0.000 3.192 25 G HA2 0.060 4.021 3.960 0.002 0.000 0.239 25 G HA3 0.060 4.021 3.960 0.002 0.000 0.239 25 G C 0.408 175.244 174.900 -0.107 0.000 1.084 25 G CA -0.045 45.029 45.100 -0.042 0.000 0.784 25 G HN 0.045 nan 8.290 nan 0.000 0.540 26 Q N -0.603 119.092 119.800 -0.175 0.000 2.457 26 Q HA -0.148 4.193 4.340 0.002 0.000 0.283 26 Q C -0.176 175.628 176.000 -0.327 0.000 1.234 26 Q CA 0.516 56.187 55.803 -0.220 0.000 0.877 26 Q CB -2.219 26.507 28.738 -0.020 0.000 1.250 26 Q HN 0.353 nan 8.270 nan 0.000 0.481 27 V N 1.570 121.209 119.914 -0.458 0.000 2.333 27 V HA 0.173 4.295 4.120 0.002 0.000 0.274 27 V C 1.271 177.025 176.094 -0.566 0.000 1.028 27 V CA -0.365 61.692 62.300 -0.405 0.000 0.851 27 V CB 1.198 32.711 31.823 -0.518 0.000 1.000 27 V HN 0.338 nan 8.190 nan 0.000 0.456 28 H N 2.867 121.802 119.070 -0.226 0.000 2.681 28 H HA 0.180 4.737 4.556 0.002 0.000 0.268 28 H C 0.264 175.234 175.328 -0.596 0.000 0.967 28 H CA 0.547 56.344 56.048 -0.419 0.000 1.233 28 H CB 0.801 30.246 29.762 -0.529 0.000 1.445 28 H HN 0.754 nan 8.280 nan 0.000 0.494 29 H N 0.215 119.330 119.070 0.076 0.000 2.500 29 H HA 0.468 5.025 4.556 0.002 0.000 0.243 29 H C -0.050 175.309 175.328 0.051 0.000 1.318 29 H CA -0.230 55.855 56.048 0.061 0.000 1.077 29 H CB 0.529 30.332 29.762 0.069 0.000 1.748 29 H HN 0.202 nan 8.280 nan 0.000 0.556 30 A N 1.016 123.864 122.820 0.047 0.000 2.388 30 A HA 0.343 4.664 4.320 0.002 0.000 0.257 30 A C 0.255 177.905 177.584 0.109 0.000 1.095 30 A CA -0.340 51.748 52.037 0.085 0.000 0.791 30 A CB 0.647 19.578 19.000 -0.115 0.000 1.029 30 A HN 0.540 nan 8.150 nan 0.000 0.489 31 E N 0.317 120.609 120.200 0.153 0.000 2.334 31 E HA 0.281 4.633 4.350 0.002 0.000 0.256 31 E C -0.482 176.190 176.600 0.119 0.000 0.958 31 E CA -1.106 55.360 56.400 0.111 0.000 0.821 31 E CB 0.878 30.632 29.700 0.091 0.000 1.269 31 E HN 0.726 nan 8.360 nan 0.000 0.413 32 N N 0.207 118.957 118.700 0.083 0.000 2.714 32 N HA -0.167 4.574 4.740 0.002 0.000 0.252 32 N C -1.385 174.183 175.510 0.097 0.000 1.014 32 N CA 0.232 53.326 53.050 0.073 0.000 0.735 32 N CB -1.104 37.416 38.487 0.055 0.000 0.924 32 N HN 0.202 nan 8.380 nan 0.000 0.540 33 V N 0.290 120.264 119.914 0.100 0.000 2.508 33 V HA 0.666 4.787 4.120 0.002 0.000 0.281 33 V C 0.969 177.124 176.094 0.102 0.000 1.041 33 V CA 0.432 62.800 62.300 0.114 0.000 1.016 33 V CB 0.745 32.619 31.823 0.085 0.000 0.984 33 V HN 0.563 nan 8.190 nan 0.000 0.478 34 A N 4.832 127.720 122.820 0.112 0.000 2.594 34 A HA 0.717 5.039 4.320 0.002 0.000 0.295 34 A C -1.134 176.538 177.584 0.147 0.000 1.071 34 A CA -0.611 51.500 52.037 0.124 0.000 0.685 34 A CB 1.121 20.175 19.000 0.091 0.000 1.285 34 A HN 0.617 nan 8.150 nan 0.000 0.405 35 F N 1.677 121.657 119.950 0.050 0.000 2.504 35 F HA 0.397 4.926 4.527 0.002 0.000 0.369 35 F C 1.197 177.018 175.800 0.035 0.000 1.082 35 F CA 0.596 58.624 58.000 0.047 0.000 1.216 35 F CB 1.098 40.137 39.000 0.065 0.000 1.108 35 F HN 0.772 nan 8.300 nan 0.000 0.554 36 K N 2.412 122.531 120.400 -0.469 0.000 2.240 36 K HA 0.195 4.516 4.320 0.002 0.000 0.202 36 K C -0.322 176.095 176.600 -0.304 0.000 1.053 36 K CA 0.813 56.933 56.287 -0.277 0.000 0.973 36 K CB 0.281 32.647 32.500 -0.224 0.000 0.924 36 K HN 0.720 nan 8.250 nan 0.000 0.477 37 S N -1.087 114.249 115.700 -0.606 0.000 2.615 37 S HA 0.455 4.926 4.470 0.002 0.000 0.268 37 S C -1.558 172.868 174.600 -0.291 0.000 1.146 37 S CA -0.915 57.121 58.200 -0.272 0.000 0.818 37 S CB 1.962 65.072 63.200 -0.149 0.000 1.111 37 S HN -0.047 nan 8.310 nan 0.000 0.465 38 V N 1.352 121.267 119.914 0.001 0.000 2.808 38 V HA 0.814 4.935 4.120 0.002 0.000 0.308 38 V C -2.126 173.860 176.094 -0.180 0.000 1.099 38 V CA -0.097 62.194 62.300 -0.015 0.000 0.920 38 V CB 1.751 33.721 31.823 0.245 0.000 1.014 38 V HN 1.326 nan 8.190 nan 0.000 0.425 39 D N 2.483 122.683 120.400 -0.333 0.000 2.636 39 D HA 0.408 5.049 4.640 0.002 0.000 0.275 39 D C 0.960 176.987 176.300 -0.454 0.000 1.130 39 D CA 0.138 53.925 54.000 -0.355 0.000 1.031 39 D CB 1.527 42.243 40.800 -0.138 0.000 1.451 39 D HN 0.543 nan 8.370 nan 0.000 0.505 40 S N -1.054 114.542 115.700 -0.174 0.000 2.440 40 S HA -0.266 4.205 4.470 0.002 0.000 0.238 40 S C 1.205 175.848 174.600 0.071 0.000 1.010 40 S CA 1.183 59.394 58.200 0.018 0.000 0.972 40 S CB -0.582 62.704 63.200 0.144 0.000 0.774 40 S HN 0.563 nan 8.310 nan 0.000 0.501 41 Q N 0.352 120.146 119.800 -0.010 0.000 2.281 41 Q HA 0.470 4.811 4.340 0.002 0.000 0.215 41 Q C 0.781 176.631 176.000 -0.251 0.000 0.867 41 Q CA 0.215 56.003 55.803 -0.024 0.000 0.940 41 Q CB 1.234 29.937 28.738 -0.057 0.000 1.111 41 Q HN 0.687 nan 8.270 nan 0.000 0.513 42 G N 0.914 109.389 108.800 -0.541 0.000 2.321 42 G HA2 0.366 4.327 3.960 0.002 0.000 0.296 42 G HA3 0.366 4.327 3.960 0.002 0.000 0.296 42 G C -1.761 172.620 174.900 -0.865 0.000 1.287 42 G CA -0.796 43.639 45.100 -1.108 0.000 0.846 42 G HN 0.143 nan 8.290 nan 0.000 0.508 43 I N -2.476 117.666 120.570 -0.714 0.000 2.957 43 I HA 0.915 5.086 4.170 0.002 0.000 0.310 43 I C -0.966 174.915 176.117 -0.394 0.000 1.063 43 I CA -1.477 59.564 61.300 -0.431 0.000 1.033 43 I CB 2.322 40.202 38.000 -0.200 0.000 1.230 43 I HN 0.381 nan 8.210 nan 0.000 0.447 44 V N 4.423 124.057 119.914 -0.467 0.000 2.525 44 V HA 0.490 4.612 4.120 0.002 0.000 0.299 44 V C -0.247 175.594 176.094 -0.422 0.000 1.034 44 V CA -0.319 61.765 62.300 -0.360 0.000 0.863 44 V CB 1.685 33.334 31.823 -0.290 0.000 0.999 44 V HN 0.537 nan 8.190 nan 0.000 0.423 45 I N 3.622 124.061 120.570 -0.217 0.000 2.377 45 I HA 0.651 4.822 4.170 0.002 0.000 0.293 45 I C 0.849 176.977 176.117 0.018 0.000 0.987 45 I CA -0.259 60.977 61.300 -0.108 0.000 1.185 45 I CB 1.895 39.891 38.000 -0.005 0.000 1.341 45 I HN 0.720 nan 8.210 nan 0.000 0.455 46 G N 5.097 113.910 108.800 0.022 0.000 2.412 46 G HA2 0.635 4.597 3.960 0.002 0.000 0.318 46 G HA3 0.635 4.597 3.960 0.002 0.000 0.318 46 G C -1.402 173.604 174.900 0.177 0.000 1.146 46 G CA -0.229 44.898 45.100 0.044 0.000 0.882 46 G HN 0.671 nan 8.290 nan 0.000 0.501 47 Y N -0.643 119.643 120.300 -0.024 0.000 2.656 47 Y HA 0.572 5.124 4.550 0.002 0.000 0.334 47 Y C -0.001 175.896 175.900 -0.005 0.000 1.179 47 Y CA -1.391 56.704 58.100 -0.008 0.000 1.050 47 Y CB 0.578 39.033 38.460 -0.008 0.000 1.308 47 Y HN 0.676 nan 8.280 nan 0.000 0.456 48 N N 0.248 119.011 118.700 0.105 0.000 1.673 48 N HA -0.271 4.470 4.740 0.002 0.000 0.120 48 N C 0.185 175.662 175.510 -0.057 0.000 0.843 48 N CA 1.365 54.423 53.050 0.013 0.000 0.859 48 N CB -0.860 37.605 38.487 -0.037 0.000 0.883 48 N HN 0.927 nan 8.380 nan 0.000 0.676 49 N N 0.843 119.500 118.700 -0.072 0.000 2.250 49 N HA 0.017 4.758 4.740 0.002 0.000 0.181 49 N C 0.155 175.609 175.510 -0.094 0.000 1.017 49 N CA 1.273 54.285 53.050 -0.064 0.000 0.866 49 N CB -0.221 38.238 38.487 -0.047 0.000 0.985 49 N HN 0.529 nan 8.380 nan 0.000 0.429 50 N N -0.836 117.775 118.700 -0.148 0.000 2.330 50 N HA 0.140 4.882 4.740 0.002 0.000 0.249 50 N C -1.152 174.224 175.510 -0.223 0.000 1.413 50 N CA -0.082 52.878 53.050 -0.150 0.000 0.817 50 N CB 1.197 39.621 38.487 -0.104 0.000 1.362 50 N HN 0.043 nan 8.380 nan 0.000 0.499 51 Q N 0.219 119.784 119.800 -0.391 0.000 2.248 51 Q HA 0.647 4.988 4.340 0.002 0.000 0.263 51 Q C -0.351 175.342 176.000 -0.513 0.000 1.007 51 Q CA -0.670 54.803 55.803 -0.549 0.000 0.877 51 Q CB 2.054 30.197 28.738 -0.992 0.000 1.315 51 Q HN 0.232 nan 8.270 nan 0.000 0.454 52 T N -1.633 112.764 114.554 -0.262 0.000 2.843 52 T HA 0.680 5.032 4.350 0.002 0.000 0.302 52 T C -1.716 173.064 174.700 0.132 0.000 1.232 52 T CA -0.849 61.232 62.100 -0.031 0.000 1.009 52 T CB 1.229 70.054 68.868 -0.072 0.000 1.254 52 T HN 0.367 nan 8.240 nan 0.000 0.504 53 L N 1.034 122.340 121.223 0.139 0.000 2.409 53 L HA 0.723 5.064 4.340 0.002 0.000 0.272 53 L C -0.320 176.517 176.870 -0.055 0.000 0.980 53 L CA -0.753 54.124 54.840 0.063 0.000 0.826 53 L CB 1.900 43.990 42.059 0.052 0.000 1.268 53 L HN 0.947 nan 8.230 nan 0.000 0.407 54 R N 5.378 125.819 120.500 -0.098 0.000 2.407 54 R HA 0.737 5.078 4.340 0.002 0.000 0.303 54 R C -1.459 174.713 176.300 -0.213 0.000 0.981 54 R CA -0.517 55.479 56.100 -0.173 0.000 0.905 54 R CB 0.907 31.105 30.300 -0.170 0.000 1.099 54 R HN 0.787 nan 8.270 nan 0.000 0.459 55 I N 3.547 123.938 120.570 -0.299 0.000 2.447 55 I HA 0.241 4.413 4.170 0.002 0.000 0.287 55 I C -0.218 175.612 176.117 -0.480 0.000 1.023 55 I CA -0.710 60.355 61.300 -0.392 0.000 1.083 55 I CB 2.130 39.857 38.000 -0.454 0.000 1.245 55 I HN 0.560 nan 8.210 nan 0.000 0.434 56 E N 4.751 124.700 120.200 -0.419 0.000 2.343 56 E HA 0.351 4.702 4.350 0.002 0.000 0.269 56 E C -0.936 175.478 176.600 -0.310 0.000 1.047 56 E CA -0.573 55.590 56.400 -0.395 0.000 0.874 56 E CB 1.178 30.729 29.700 -0.247 0.000 1.033 56 E HN 0.223 nan 8.360 nan 0.000 0.409 57 F N 1.816 121.679 119.950 -0.145 0.000 2.440 57 F HA 0.001 4.529 4.527 0.002 0.000 0.323 57 F C 1.667 177.456 175.800 -0.019 0.000 1.192 57 F CA -0.616 57.301 58.000 -0.139 0.000 1.252 57 F CB 0.173 39.003 39.000 -0.285 0.000 1.214 57 F HN 0.433 nan 8.300 nan 0.000 0.578 58 N N 0.099 118.959 118.700 0.268 0.000 2.449 58 N HA 0.018 4.760 4.740 0.002 0.000 0.191 58 N C -0.754 174.916 175.510 0.267 0.000 1.161 58 N CA 0.204 53.428 53.050 0.291 0.000 0.863 58 N CB -0.807 37.717 38.487 0.061 0.000 0.980 58 N HN 0.792 nan 8.380 nan 0.000 0.458 59 H N -4.327 114.832 119.070 0.149 0.000 3.024 59 H HA 0.414 4.971 4.556 0.002 0.000 0.324 59 H C -1.574 173.821 175.328 0.111 0.000 1.347 59 H CA -1.214 54.889 56.048 0.092 0.000 1.182 59 H CB 0.455 30.237 29.762 0.033 0.000 1.889 59 H HN 0.002 nan 8.280 nan 0.000 0.528 60 E N 1.407 121.681 120.200 0.123 0.000 2.316 60 E HA 0.356 4.708 4.350 0.002 0.000 0.275 60 E C -0.804 175.853 176.600 0.095 0.000 1.029 60 E CA -0.759 55.688 56.400 0.078 0.000 0.871 60 E CB 0.883 30.644 29.700 0.102 0.000 1.022 60 E HN 0.471 nan 8.360 nan 0.000 0.418 61 V N 7.324 127.253 119.914 0.024 0.000 2.339 61 V HA 0.058 4.180 4.120 0.002 0.000 0.261 61 V C 1.013 177.224 176.094 0.196 0.000 1.058 61 V CA -0.436 61.910 62.300 0.076 0.000 0.897 61 V CB 0.796 32.607 31.823 -0.020 0.000 1.052 61 V HN 0.719 nan 8.190 nan 0.000 0.480 62 K N 1.639 122.125 120.400 0.143 0.000 2.148 62 K HA -0.007 4.314 4.320 0.002 0.000 0.204 62 K C 0.599 177.241 176.600 0.070 0.000 1.050 62 K CA 0.649 57.002 56.287 0.109 0.000 0.942 62 K CB 0.181 32.725 32.500 0.073 0.000 0.724 62 K HN 0.608 nan 8.250 nan 0.000 0.446 63 D N 0.336 120.757 120.400 0.034 0.000 2.344 63 D HA 0.167 4.809 4.640 0.002 0.000 0.239 63 D C -2.152 174.004 176.300 -0.239 0.000 1.064 63 D CA -2.501 51.458 54.000 -0.069 0.000 0.829 63 D CB 1.962 42.729 40.800 -0.055 0.000 1.129 63 D HN -0.255 nan 8.370 nan 0.000 0.506 64 P HA -0.104 nan 4.420 nan 0.000 0.221 64 P C 0.783 177.705 177.300 -0.630 0.000 1.145 64 P CA 1.107 63.523 63.100 -1.139 0.000 0.795 64 P CB 0.332 31.580 31.700 -0.753 0.000 0.775 65 K N -0.759 119.459 120.400 -0.304 0.000 2.280 65 K HA -0.102 4.220 4.320 0.002 0.000 0.202 65 K C 0.880 177.410 176.600 -0.116 0.000 1.047 65 K CA 1.008 57.193 56.287 -0.169 0.000 0.942 65 K CB -0.255 32.179 32.500 -0.110 0.000 0.739 65 K HN 0.241 nan 8.250 nan 0.000 0.457 66 D N -0.702 119.638 120.400 -0.100 0.000 2.369 66 D HA -0.014 4.628 4.640 0.002 0.000 0.211 66 D C 1.170 177.519 176.300 0.082 0.000 1.077 66 D CA 0.216 54.206 54.000 -0.016 0.000 0.842 66 D CB 0.242 41.040 40.800 -0.003 0.000 0.947 66 D HN 0.113 nan 8.370 nan 0.000 0.509 67 Y N 1.905 122.171 120.300 -0.057 0.000 2.128 67 Y HA -0.166 4.386 4.550 0.002 0.000 0.284 67 Y C 2.483 178.362 175.900 -0.035 0.000 1.154 67 Y CA 0.579 58.665 58.100 -0.025 0.000 1.149 67 Y CB -0.618 37.877 38.460 0.058 0.000 0.976 67 Y HN -0.016 nan 8.280 nan 0.000 0.505 68 K N 0.154 120.621 120.400 0.111 0.000 2.032 68 K HA -0.200 4.122 4.320 0.002 0.000 0.209 68 K C 1.786 178.350 176.600 -0.059 0.000 1.048 68 K CA 1.665 57.941 56.287 -0.018 0.000 0.927 68 K CB -0.072 32.372 32.500 -0.094 0.000 0.712 68 K HN 0.189 nan 8.250 nan 0.000 0.441 69 N N 0.645 119.310 118.700 -0.058 0.000 2.120 69 N HA -0.130 4.612 4.740 0.002 0.000 0.188 69 N C 1.664 177.122 175.510 -0.087 0.000 1.024 69 N CA 1.373 54.382 53.050 -0.069 0.000 0.852 69 N CB -0.441 38.011 38.487 -0.058 0.000 1.003 69 N HN 0.318 nan 8.380 nan 0.000 0.424 70 A N 0.275 123.008 122.820 -0.144 0.000 1.933 70 A HA -0.122 4.199 4.320 0.002 0.000 0.218 70 A C 2.356 179.858 177.584 -0.137 0.000 1.175 70 A CA 1.973 53.810 52.037 -0.333 0.000 0.628 70 A CB -0.997 17.504 19.000 -0.832 0.000 0.814 70 A HN 0.304 nan 8.150 nan 0.000 0.444 71 T N 0.131 114.702 114.554 0.028 0.000 2.777 71 T HA -0.027 4.324 4.350 0.002 0.000 0.266 71 T C 1.795 176.485 174.700 -0.016 0.000 1.040 71 T CA 1.367 63.564 62.100 0.162 0.000 1.141 71 T CB -0.341 68.580 68.868 0.088 0.000 0.868 71 T HN 0.419 nan 8.240 nan 0.000 0.444 72 I N 1.036 121.541 120.570 -0.107 0.000 2.286 72 I HA -0.155 4.016 4.170 0.002 0.000 0.248 72 I C 2.750 178.800 176.117 -0.112 0.000 1.115 72 I CA 1.329 62.505 61.300 -0.208 0.000 1.392 72 I CB -0.359 37.574 38.000 -0.110 0.000 1.065 72 I HN 0.384 nan 8.210 nan 0.000 0.418 73 E N 1.319 121.491 120.200 -0.046 0.000 2.051 73 E HA -0.286 4.066 4.350 0.002 0.000 0.192 73 E C 2.267 178.883 176.600 0.027 0.000 0.991 73 E CA 1.363 57.758 56.400 -0.009 0.000 0.799 73 E CB -0.078 29.613 29.700 -0.013 0.000 0.748 73 E HN 0.311 nan 8.360 nan 0.000 0.449 74 L N 0.958 122.221 121.223 0.067 0.000 2.017 74 L HA -0.161 4.181 4.340 0.002 0.000 0.208 74 L C 2.346 179.263 176.870 0.078 0.000 1.073 74 L CA 1.735 56.640 54.840 0.108 0.000 0.745 74 L CB -0.843 41.325 42.059 0.183 0.000 0.894 74 L HN 0.355 nan 8.230 nan 0.000 0.432 75 C N -0.446 118.863 119.300 0.015 0.000 2.413 75 C HA -0.193 4.269 4.460 0.002 0.000 0.276 75 C C 2.685 177.706 174.990 0.051 0.000 1.236 75 C CA 1.103 60.123 59.018 0.004 0.000 1.735 75 C CB -1.004 26.610 27.740 -0.210 0.000 2.031 75 C HN 0.613 nan 8.230 nan 0.000 0.474 76 Q N 0.793 120.609 119.800 0.027 0.000 2.369 76 Q HA -0.118 4.223 4.340 0.002 0.000 0.206 76 Q C 2.271 178.296 176.000 0.042 0.000 0.963 76 Q CA 1.484 57.324 55.803 0.061 0.000 0.894 76 Q CB -0.195 28.577 28.738 0.057 0.000 0.965 76 Q HN 0.881 nan 8.270 nan 0.000 0.475 77 S N -0.395 115.333 115.700 0.046 0.000 2.423 77 S HA -0.106 4.365 4.470 0.002 0.000 0.231 77 S C 1.993 176.582 174.600 -0.018 0.000 1.014 77 S CA 0.884 59.103 58.200 0.032 0.000 0.965 77 S CB -0.428 62.822 63.200 0.084 0.000 0.785 77 S HN 0.143 nan 8.310 nan 0.000 0.495 78 V N 2.305 122.225 119.914 0.011 0.000 2.255 78 V HA -0.152 3.970 4.120 0.002 0.000 0.247 78 V C 2.995 178.973 176.094 -0.192 0.000 1.051 78 V CA 2.205 64.469 62.300 -0.061 0.000 1.018 78 V CB -0.688 31.151 31.823 0.026 0.000 0.641 78 V HN 0.486 nan 8.190 nan 0.000 0.445 79 E N -0.050 120.112 120.200 -0.063 0.000 2.112 79 E HA -0.113 4.238 4.350 0.002 0.000 0.190 79 E C 2.216 178.766 176.600 -0.083 0.000 0.979 79 E CA 0.696 57.086 56.400 -0.016 0.000 0.814 79 E CB -0.250 29.499 29.700 0.083 0.000 0.762 79 E HN 0.576 nan 8.360 nan 0.000 0.460 80 K N 0.372 120.731 120.400 -0.068 0.000 2.209 80 K HA -0.058 4.263 4.320 0.002 0.000 0.204 80 K C 2.054 178.592 176.600 -0.104 0.000 1.048 80 K CA 1.182 57.439 56.287 -0.050 0.000 0.940 80 K CB -0.147 32.341 32.500 -0.019 0.000 0.729 80 K HN 0.026 nan 8.250 nan 0.000 0.451 81 T N 0.534 114.941 114.554 -0.245 0.000 2.803 81 T HA -0.134 4.217 4.350 0.002 0.000 0.269 81 T C 1.296 175.809 174.700 -0.312 0.000 1.052 81 T CA 1.154 63.053 62.100 -0.336 0.000 1.136 81 T CB -0.215 68.257 68.868 -0.660 0.000 0.864 81 T HN 0.302 nan 8.240 nan 0.000 0.467 82 H N 0.462 119.450 119.070 -0.137 0.000 2.555 82 H HA 0.122 4.679 4.556 0.002 0.000 0.269 82 H C 0.744 176.078 175.328 0.009 0.000 0.988 82 H CA 0.195 56.203 56.048 -0.066 0.000 1.178 82 H CB -0.233 29.501 29.762 -0.047 0.000 1.373 82 H HN 0.287 nan 8.280 nan 0.000 0.588 83 D N 1.373 121.823 120.400 0.084 0.000 2.441 83 D HA -0.009 4.633 4.640 0.002 0.000 0.243 83 D C 1.214 177.518 176.300 0.007 0.000 1.257 83 D CA -0.069 53.958 54.000 0.045 0.000 1.027 83 D CB -0.065 40.744 40.800 0.017 0.000 1.084 83 D HN 0.193 nan 8.370 nan 0.000 0.514 84 L N 2.779 124.020 121.223 0.030 0.000 2.141 84 L HA -0.105 4.237 4.340 0.002 0.000 0.209 84 L C 2.381 179.225 176.870 -0.043 0.000 1.094 84 L CA 0.581 55.415 54.840 -0.010 0.000 0.763 84 L CB -0.223 41.867 42.059 0.053 0.000 0.908 84 L HN 0.210 nan 8.230 nan 0.000 0.437 85 K N 0.479 120.868 120.400 -0.019 0.000 2.097 85 K HA -0.060 4.261 4.320 0.002 0.000 0.205 85 K C 2.117 178.691 176.600 -0.042 0.000 1.050 85 K CA 1.379 57.652 56.287 -0.025 0.000 0.938 85 K CB -0.641 31.854 32.500 -0.009 0.000 0.718 85 K HN 0.358 nan 8.250 nan 0.000 0.442 86 G N 0.875 109.650 108.800 -0.042 0.000 2.402 86 G HA2 -0.174 3.787 3.960 0.002 0.000 0.216 86 G HA3 -0.174 3.787 3.960 0.002 0.000 0.216 86 G C 1.691 176.541 174.900 -0.084 0.000 1.162 86 G CA 0.676 45.747 45.100 -0.047 0.000 0.777 86 G HN 0.112 nan 8.290 nan 0.000 0.539 87 V N 0.762 120.591 119.914 -0.143 0.000 2.343 87 V HA -0.181 3.940 4.120 0.002 0.000 0.247 87 V C 2.560 178.520 176.094 -0.224 0.000 1.051 87 V CA 2.219 64.379 62.300 -0.234 0.000 1.036 87 V CB -0.418 31.092 31.823 -0.522 0.000 0.654 87 V HN 0.591 nan 8.190 nan 0.000 0.451 88 E N 0.300 120.401 120.200 -0.165 0.000 2.070 88 E HA -0.297 4.055 4.350 0.002 0.000 0.197 88 E C 2.171 178.699 176.600 -0.119 0.000 1.004 88 E CA 1.921 58.242 56.400 -0.131 0.000 0.805 88 E CB -0.100 29.558 29.700 -0.071 0.000 0.744 88 E HN 0.723 nan 8.360 nan 0.000 0.451 89 E N 0.185 120.332 120.200 -0.088 0.000 2.077 89 E HA -0.198 4.154 4.350 0.002 0.000 0.193 89 E C 2.133 178.692 176.600 -0.069 0.000 0.989 89 E CA 1.301 57.665 56.400 -0.060 0.000 0.800 89 E CB -0.018 29.660 29.700 -0.038 0.000 0.746 89 E HN 0.352 nan 8.360 nan 0.000 0.452 90 E N 0.212 120.359 120.200 -0.089 0.000 2.110 90 E HA -0.163 4.188 4.350 0.002 0.000 0.193 90 E C 2.189 178.683 176.600 -0.176 0.000 0.988 90 E CA 0.952 57.313 56.400 -0.066 0.000 0.804 90 E CB 0.082 29.785 29.700 0.004 0.000 0.745 90 E HN 0.073 nan 8.360 nan 0.000 0.458 91 V N 1.612 121.285 119.914 -0.401 0.000 2.343 91 V HA -0.278 3.843 4.120 0.002 0.000 0.247 91 V C 2.392 178.360 176.094 -0.211 0.000 1.051 91 V CA 1.922 63.889 62.300 -0.554 0.000 1.036 91 V CB -0.387 31.072 31.823 -0.606 0.000 0.654 91 V HN 0.214 nan 8.190 nan 0.000 0.451 92 K N 0.325 120.654 120.400 -0.118 0.000 2.026 92 K HA -0.162 4.159 4.320 0.002 0.000 0.208 92 K C 2.152 178.758 176.600 0.009 0.000 1.048 92 K CA 1.623 57.892 56.287 -0.029 0.000 0.929 92 K CB -0.340 32.153 32.500 -0.011 0.000 0.713 92 K HN 0.407 nan 8.250 nan 0.000 0.439 93 A N 0.530 123.358 122.820 0.013 0.000 1.930 93 A HA -0.128 4.193 4.320 0.002 0.000 0.217 93 A C 1.956 179.593 177.584 0.088 0.000 1.175 93 A CA 1.067 53.129 52.037 0.043 0.000 0.627 93 A CB -0.744 18.280 19.000 0.039 0.000 0.815 93 A HN 0.499 nan 8.150 nan 0.000 0.443 94 F N 0.894 120.804 119.950 -0.066 0.000 2.102 94 F HA -0.142 4.386 4.527 0.002 0.000 0.298 94 F C 2.128 177.966 175.800 0.062 0.000 1.105 94 F CA 2.070 60.075 58.000 0.009 0.000 1.239 94 F CB -0.224 38.785 39.000 0.015 0.000 0.991 94 F HN 0.136 nan 8.300 nan 0.000 0.474 95 K N 0.008 120.350 120.400 -0.097 0.000 2.147 95 K HA -0.169 4.152 4.320 0.002 0.000 0.205 95 K C 1.788 178.448 176.600 0.101 0.000 1.049 95 K CA 1.702 57.814 56.287 -0.291 0.000 0.936 95 K CB -0.292 31.849 32.500 -0.599 0.000 0.722 95 K HN 0.400 nan 8.250 nan 0.000 0.446 96 E N -0.119 120.142 120.200 0.102 0.000 2.409 96 E HA -0.085 4.266 4.350 0.002 0.000 0.198 96 E C 1.644 178.262 176.600 0.029 0.000 1.024 96 E CA 0.608 57.086 56.400 0.130 0.000 0.861 96 E CB 0.064 29.813 29.700 0.082 0.000 0.788 96 E HN 0.378 nan 8.360 nan 0.000 0.521 97 G N 0.144 108.871 108.800 -0.121 0.000 3.088 97 G HA2 0.083 4.044 3.960 0.002 0.000 0.212 97 G HA3 0.083 4.044 3.960 0.002 0.000 0.212 97 G C -0.051 174.520 174.900 -0.548 0.000 1.173 97 G CA -0.189 44.701 45.100 -0.350 0.000 0.779 97 G HN -0.018 nan 8.290 nan 0.000 0.540 98 F N -0.605 119.359 119.950 0.024 0.000 2.561 98 F HA 0.434 4.962 4.527 0.002 0.000 0.321 98 F C 0.127 176.017 175.800 0.150 0.000 1.065 98 F CA -1.142 56.902 58.000 0.073 0.000 0.934 98 F CB 2.341 41.409 39.000 0.113 0.000 1.215 98 F HN -0.141 nan 8.300 nan 0.000 0.471 99 D N 0.622 121.239 120.400 0.362 0.000 2.535 99 D HA 0.143 4.784 4.640 0.002 0.000 0.229 99 D C -0.566 175.969 176.300 0.392 0.000 1.238 99 D CA 0.383 54.601 54.000 0.363 0.000 0.824 99 D CB 0.753 41.694 40.800 0.235 0.000 1.045 99 D HN 0.451 nan 8.370 nan 0.000 0.500 100 S N -0.657 115.241 115.700 0.330 0.000 2.567 100 S HA 0.667 5.138 4.470 0.002 0.000 0.270 100 S C -0.758 173.882 174.600 0.067 0.000 1.152 100 S CA -0.825 57.537 58.200 0.270 0.000 0.835 100 S CB 2.133 65.588 63.200 0.426 0.000 1.115 100 S HN -0.041 nan 8.310 nan 0.000 0.459 101 V N -2.423 117.494 119.914 0.005 0.000 3.159 101 V HA 0.842 4.963 4.120 0.002 0.000 0.308 101 V C -0.161 175.908 176.094 -0.041 0.000 1.190 101 V CA -1.000 61.151 62.300 -0.248 0.000 1.037 101 V CB 0.914 32.409 31.823 -0.545 0.000 1.060 101 V HN 1.218 nan 8.190 nan 0.000 0.437 102 C N 1.911 121.147 119.300 -0.106 0.000 2.398 102 C HA 0.842 5.303 4.460 0.002 0.000 0.364 102 C C 0.002 174.981 174.990 -0.018 0.000 1.219 102 C CA -0.358 58.668 59.018 0.013 0.000 2.312 102 C CB 0.262 28.000 27.740 -0.003 0.000 2.428 102 C HN 0.817 nan 8.230 nan 0.000 0.564 103 L N 1.847 123.095 121.223 0.042 0.000 2.409 103 L HA 0.756 5.097 4.340 0.002 0.000 0.262 103 L C -0.208 176.694 176.870 0.054 0.000 0.992 103 L CA -0.419 54.437 54.840 0.027 0.000 0.817 103 L CB 1.592 43.665 42.059 0.023 0.000 1.350 103 L HN 0.738 nan 8.230 nan 0.000 0.411 104 A N 1.019 123.861 122.820 0.037 0.000 2.343 104 A HA 0.881 5.202 4.320 0.002 0.000 0.316 104 A C -0.378 177.226 177.584 0.033 0.000 1.104 104 A CA -0.415 51.649 52.037 0.045 0.000 0.768 104 A CB 1.442 20.464 19.000 0.037 0.000 1.213 104 A HN 0.699 nan 8.150 nan 0.000 0.456 105 T N -0.784 113.793 114.554 0.039 0.000 2.887 105 T HA 0.664 5.015 4.350 0.002 0.000 0.292 105 T C -1.041 173.662 174.700 0.004 0.000 1.087 105 T CA -0.675 61.434 62.100 0.015 0.000 1.009 105 T CB 1.308 70.187 68.868 0.018 0.000 1.203 105 T HN 0.906 nan 8.240 nan 0.000 0.518 106 L N 2.548 123.757 121.223 -0.022 0.000 2.295 106 L HA 0.406 4.747 4.340 0.002 0.000 0.281 106 L C -0.054 176.770 176.870 -0.076 0.000 1.018 106 L CA -0.544 54.272 54.840 -0.041 0.000 0.841 106 L CB 0.475 42.518 42.059 -0.027 0.000 1.218 106 L HN 0.897 nan 8.230 nan 0.000 0.424 107 H N 6.280 125.202 119.070 -0.247 0.000 2.707 107 H HA 0.197 4.754 4.556 0.003 0.000 0.359 107 H C -1.906 173.314 175.328 -0.180 0.000 1.113 107 H CA -1.222 54.662 56.048 -0.274 0.000 1.422 107 H CB 1.640 31.024 29.762 -0.630 0.000 1.443 107 H HN 0.484 nan 8.280 nan 0.000 0.591 108 P HA -0.100 nan 4.420 nan 0.000 0.219 108 P C 0.759 178.122 177.300 0.105 0.000 1.146 108 P CA 1.417 64.463 63.100 -0.090 0.000 0.808 108 P CB 0.174 31.781 31.700 -0.155 0.000 0.779 109 N N -1.605 117.323 118.700 0.381 0.000 2.453 109 N HA -0.044 4.697 4.740 0.002 0.000 0.183 109 N C 1.315 176.947 175.510 0.203 0.000 1.041 109 N CA 0.926 54.159 53.050 0.304 0.000 0.900 109 N CB -0.129 38.591 38.487 0.387 0.000 0.961 109 N HN 0.183 nan 8.380 nan 0.000 0.443 110 G N 0.752 109.627 108.800 0.124 0.000 2.231 110 G HA2 -0.195 3.766 3.960 0.002 0.000 0.206 110 G HA3 -0.195 3.766 3.960 0.002 0.000 0.206 110 G C -0.007 174.939 174.900 0.076 0.000 0.996 110 G CA -0.050 45.099 45.100 0.081 0.000 0.645 110 G HN 0.561 nan 8.290 nan 0.000 0.498 111 H N 0.578 119.691 119.070 0.070 0.000 2.482 111 H HA 0.716 5.274 4.556 0.003 0.000 0.344 111 H C 0.659 176.029 175.328 0.070 0.000 1.151 111 H CA -0.179 55.895 56.048 0.044 0.000 1.300 111 H CB 1.350 31.112 29.762 0.000 0.000 1.494 111 H HN 0.714 nan 8.280 nan 0.000 0.542 112 V N 0.460 120.428 119.914 0.090 0.000 2.953 112 V HA 0.482 4.603 4.120 0.002 0.000 0.304 112 V C 0.084 176.242 176.094 0.106 0.000 1.073 112 V CA -0.805 61.525 62.300 0.049 0.000 1.064 112 V CB 1.197 33.056 31.823 0.060 0.000 1.047 112 V HN 0.543 nan 8.190 nan 0.000 0.478 113 V N 2.509 122.473 119.914 0.083 0.000 2.638 113 V HA 0.412 4.533 4.120 0.002 0.000 0.306 113 V C -0.332 175.823 176.094 0.101 0.000 1.052 113 V CA -0.371 61.999 62.300 0.118 0.000 0.885 113 V CB 1.575 33.476 31.823 0.129 0.000 0.999 113 V HN 1.248 nan 8.190 nan 0.000 0.424 114 C N 5.704 125.062 119.300 0.098 0.000 2.281 114 C HA 0.884 5.346 4.460 0.002 0.000 0.323 114 C C 0.557 175.613 174.990 0.111 0.000 1.270 114 C CA 0.183 59.257 59.018 0.093 0.000 1.559 114 C CB -0.382 27.403 27.740 0.076 0.000 2.239 114 C HN 1.130 nan 8.230 nan 0.000 0.488 115 S N 4.588 120.377 115.700 0.148 0.000 2.880 115 S HA 0.828 5.299 4.470 0.002 0.000 0.308 115 S C -1.106 173.655 174.600 0.267 0.000 1.195 115 S CA -0.596 57.720 58.200 0.193 0.000 0.866 115 S CB 1.321 64.643 63.200 0.204 0.000 1.254 115 S HN 1.429 nan 8.310 nan 0.000 0.571 116 Y N -0.492 119.908 120.300 0.167 0.000 2.597 116 Y HA 0.873 5.425 4.550 0.002 0.000 0.340 116 Y C -1.183 174.833 175.900 0.192 0.000 1.097 116 Y CA -0.770 57.404 58.100 0.122 0.000 1.037 116 Y CB 1.087 39.591 38.460 0.073 0.000 1.305 116 Y HN 1.223 nan 8.280 nan 0.000 0.463 117 A N 3.384 126.020 122.820 -0.306 0.000 2.572 117 A HA 0.818 5.139 4.320 0.002 0.000 0.295 117 A C -3.289 174.245 177.584 -0.084 0.000 1.072 117 A CA -2.174 49.652 52.037 -0.352 0.000 0.691 117 A CB 1.520 20.408 19.000 -0.186 0.000 1.291 117 A HN 0.529 nan 8.150 nan 0.000 0.404 118 P HA 0.384 nan 4.420 nan 0.000 0.268 118 P C -0.552 176.761 177.300 0.022 0.000 1.205 118 P CA 0.057 63.216 63.100 0.098 0.000 0.771 118 P CB 0.595 32.300 31.700 0.008 0.000 0.858 122 D N 0.196 120.612 120.400 0.026 0.000 2.346 122 D HA 0.576 5.217 4.640 0.002 0.000 0.255 122 D C 1.078 177.326 176.300 -0.086 0.000 1.276 122 D CA 1.193 55.207 54.000 0.024 0.000 0.941 122 D CB 0.506 41.382 40.800 0.127 0.000 1.199 122 D HN 1.320 nan 8.370 nan 0.000 0.537 123 G N 4.129 112.861 108.800 -0.114 0.000 2.596 123 G HA2 -0.418 3.543 3.960 0.002 0.000 0.304 123 G HA3 -0.418 3.543 3.960 0.002 0.000 0.304 123 G C 0.971 175.730 174.900 -0.236 0.000 1.189 123 G CA 0.690 45.711 45.100 -0.131 0.000 0.986 123 G HN 0.485 nan 8.290 nan 0.000 0.548 124 K N 1.028 121.315 120.400 -0.188 0.000 2.366 124 K HA 0.224 4.545 4.320 0.002 0.000 0.198 124 K C 1.412 177.823 176.600 -0.314 0.000 1.044 124 K CA 1.110 57.276 56.287 -0.202 0.000 0.973 124 K CB 0.087 32.527 32.500 -0.099 0.000 0.767 124 K HN 0.522 nan 8.250 nan 0.000 0.475 125 Q N 0.458 120.046 119.800 -0.352 0.000 2.295 125 Q HA 0.159 4.500 4.340 0.002 0.000 0.259 125 Q C -1.271 174.321 176.000 -0.681 0.000 0.976 125 Q CA 0.048 55.570 55.803 -0.468 0.000 0.923 125 Q CB 0.246 28.738 28.738 -0.410 0.000 1.185 125 Q HN 0.130 nan 8.270 nan 0.000 0.410 126 Y N 3.221 123.194 120.300 -0.546 0.000 2.419 126 Y HA 0.543 5.095 4.550 0.003 0.000 0.328 126 Y C -0.760 174.765 175.900 -0.626 0.000 1.162 126 Y CA -0.258 57.603 58.100 -0.397 0.000 1.174 126 Y CB 1.296 39.645 38.460 -0.185 0.000 1.228 126 Y HN 0.568 nan 8.280 nan 0.000 0.473 127 Y N 1.532 121.878 120.300 0.077 0.000 2.615 127 Y HA 0.608 5.158 4.550 0.001 0.000 0.341 127 Y C -0.451 175.447 175.900 -0.003 0.000 1.089 127 Y CA -1.551 56.542 58.100 -0.012 0.000 1.049 127 Y CB 1.608 40.037 38.460 -0.051 0.000 1.296 127 Y HN 0.380 nan 8.280 nan 0.000 0.470 128 I N -1.008 119.658 120.570 0.159 0.000 2.957 128 I HA 0.685 4.856 4.170 0.002 0.000 0.310 128 I C -1.914 174.300 176.117 0.161 0.000 1.063 128 I CA -1.247 60.100 61.300 0.079 0.000 1.033 128 I CB 2.806 40.795 38.000 -0.019 0.000 1.230 128 I HN 0.589 nan 8.210 nan 0.000 0.447 129 Y N 3.996 124.282 120.300 -0.022 0.000 2.329 129 Y HA 0.701 5.252 4.550 0.002 0.000 0.328 129 Y C -1.011 175.019 175.900 0.216 0.000 0.992 129 Y CA -0.758 57.401 58.100 0.099 0.000 1.151 129 Y CB 1.540 39.986 38.460 -0.023 0.000 1.150 129 Y HN 0.589 nan 8.280 nan 0.000 0.450 130 V N 1.690 121.630 119.914 0.044 0.000 3.130 130 V HA 0.794 4.916 4.120 0.002 0.000 0.310 130 V C -0.806 175.185 176.094 -0.171 0.000 1.158 130 V CA -0.869 61.454 62.300 0.038 0.000 1.029 130 V CB 1.545 33.366 31.823 -0.003 0.000 1.057 130 V HN 0.675 nan 8.190 nan 0.000 0.436 131 S N -0.141 115.283 115.700 -0.461 0.000 2.549 131 S HA 0.432 4.904 4.470 0.002 0.000 0.297 131 S C 0.640 174.970 174.600 -0.450 0.000 1.115 131 S CA -0.321 57.370 58.200 -0.849 0.000 1.059 131 S CB 1.681 63.996 63.200 -1.476 0.000 1.046 131 S HN 0.882 nan 8.310 nan 0.000 0.506 132 E N 1.580 121.352 120.200 -0.714 0.000 2.401 132 E HA -0.103 4.248 4.350 0.002 0.000 0.199 132 E C 1.654 178.045 176.600 -0.349 0.000 1.023 132 E CA 1.188 57.057 56.400 -0.884 0.000 0.859 132 E CB -0.223 28.971 29.700 -0.844 0.000 0.780 132 E HN 0.640 nan 8.360 nan 0.000 0.523 133 V N -1.800 117.945 119.914 -0.281 0.000 3.306 133 V HA 0.188 4.310 4.120 0.002 0.000 0.264 133 V C 0.894 176.935 176.094 -0.088 0.000 1.149 133 V CA 0.381 62.590 62.300 -0.152 0.000 1.143 133 V CB -0.365 31.375 31.823 -0.138 0.000 0.767 133 V HN 0.076 nan 8.190 nan 0.000 0.476 134 A N 0.220 122.993 122.820 -0.079 0.000 2.304 134 A HA 0.465 4.786 4.320 0.002 0.000 0.301 134 A C 1.164 178.765 177.584 0.029 0.000 1.132 134 A CA 0.121 52.107 52.037 -0.084 0.000 0.819 134 A CB 0.931 19.795 19.000 -0.227 0.000 1.094 134 A HN 0.431 nan 8.150 nan 0.000 0.492 135 E N 0.595 120.783 120.200 -0.019 0.000 2.160 135 E HA -0.257 4.094 4.350 0.002 0.000 0.195 135 E C 1.370 178.100 176.600 0.217 0.000 0.991 135 E CA 1.830 58.305 56.400 0.124 0.000 0.810 135 E CB -0.261 29.497 29.700 0.096 0.000 0.742 135 E HN 0.971 nan 8.360 nan 0.000 0.466 136 H N -2.017 117.128 119.070 0.125 0.000 2.524 136 H HA -0.081 4.477 4.556 0.003 0.000 0.282 136 H C 1.961 177.320 175.328 0.051 0.000 1.016 136 H CA 0.328 56.422 56.048 0.076 0.000 1.270 136 H CB -0.362 29.421 29.762 0.036 0.000 1.394 136 H HN 0.190 nan 8.280 nan 0.000 0.568 137 F N 2.891 123.008 119.950 0.278 0.000 2.134 137 F HA -0.123 4.405 4.527 0.002 0.000 0.299 137 F C 2.694 178.517 175.800 0.039 0.000 1.097 137 F CA 1.351 59.425 58.000 0.124 0.000 1.264 137 F CB -0.414 38.631 39.000 0.075 0.000 1.001 137 F HN 0.262 nan 8.300 nan 0.000 0.479 138 A N -0.036 122.842 122.820 0.096 0.000 1.933 138 A HA -0.075 4.246 4.320 0.002 0.000 0.218 138 A C 2.457 179.899 177.584 -0.236 0.000 1.175 138 A CA 1.710 53.678 52.037 -0.114 0.000 0.628 138 A CB -1.732 17.084 19.000 -0.307 0.000 0.814 138 A HN 0.491 nan 8.150 nan 0.000 0.444 139 G N -0.477 108.212 108.800 -0.185 0.000 2.403 139 G HA2 -0.053 3.909 3.960 0.002 0.000 0.216 139 G HA3 -0.053 3.909 3.960 0.002 0.000 0.216 139 G C 1.512 176.316 174.900 -0.160 0.000 1.154 139 G CA 0.846 45.853 45.100 -0.155 0.000 0.784 139 G HN 0.422 nan 8.290 nan 0.000 0.538 140 L N -0.005 121.090 121.223 -0.213 0.000 2.141 140 L HA 0.029 4.371 4.340 0.002 0.000 0.209 140 L C 2.738 179.442 176.870 -0.275 0.000 1.094 140 L CA 1.285 55.952 54.840 -0.288 0.000 0.763 140 L CB -0.142 41.675 42.059 -0.404 0.000 0.908 140 L HN 0.208 nan 8.230 nan 0.000 0.437 141 K N 0.200 120.436 120.400 -0.274 0.000 2.098 141 K HA -0.062 4.260 4.320 0.002 0.000 0.203 141 K C 1.583 178.145 176.600 -0.063 0.000 1.051 141 K CA 1.290 57.526 56.287 -0.085 0.000 0.957 141 K CB 0.174 32.539 32.500 -0.224 0.000 0.738 141 K HN 0.269 nan 8.250 nan 0.000 0.447 142 N N 0.220 118.852 118.700 -0.113 0.000 2.409 142 N HA 0.009 4.750 4.740 0.002 0.000 0.174 142 N C -0.206 175.254 175.510 -0.084 0.000 1.037 142 N CA 0.425 53.420 53.050 -0.093 0.000 0.898 142 N CB 0.477 38.898 38.487 -0.111 0.000 1.010 142 N HN 0.059 nan 8.380 nan 0.000 0.445 143 N N 0.506 119.153 118.700 -0.089 0.000 2.696 143 N HA 0.150 4.892 4.740 0.002 0.000 0.308 143 N C -2.148 173.336 175.510 -0.044 0.000 1.915 143 N CA -0.896 52.118 53.050 -0.060 0.000 0.906 143 N CB 1.174 39.630 38.487 -0.053 0.000 1.284 143 N HN 0.197 nan 8.380 nan 0.000 0.488 144 P HA -0.130 nan 4.420 nan 0.000 0.223 144 P C 0.298 177.706 177.300 0.180 0.000 1.144 144 P CA 1.265 64.360 63.100 -0.008 0.000 0.783 144 P CB 0.190 31.866 31.700 -0.040 0.000 0.771 145 H N -1.612 117.422 119.070 -0.060 0.000 2.486 145 H HA 0.229 4.786 4.556 0.002 0.000 0.284 145 H C 0.167 175.482 175.328 -0.022 0.000 1.103 145 H CA -0.411 55.614 56.048 -0.038 0.000 1.089 145 H CB 0.297 30.044 29.762 -0.025 0.000 1.603 145 H HN -0.001 nan 8.280 nan 0.000 0.557 146 N N 1.473 120.219 118.700 0.077 0.000 2.790 146 N HA 0.163 4.905 4.740 0.002 0.000 0.256 146 N C -1.651 173.869 175.510 0.017 0.000 1.409 146 N CA -0.112 52.962 53.050 0.039 0.000 0.799 146 N CB 0.722 39.224 38.487 0.026 0.000 1.170 146 N HN -0.056 nan 8.380 nan 0.000 0.507 147 V N 0.772 120.696 119.914 0.018 0.000 2.971 147 V HA 0.502 4.623 4.120 0.002 0.000 0.309 147 V C -0.531 175.584 176.094 0.034 0.000 1.130 147 V CA -0.868 61.438 62.300 0.010 0.000 0.964 147 V CB 2.495 34.309 31.823 -0.015 0.000 1.029 147 V HN 0.394 nan 8.190 nan 0.000 0.427 148 E N 1.814 122.034 120.200 0.034 0.000 2.256 148 E HA 0.748 5.100 4.350 0.002 0.000 0.268 148 E C -1.615 175.007 176.600 0.037 0.000 0.877 148 E CA -0.349 56.081 56.400 0.050 0.000 0.757 148 E CB 2.318 32.040 29.700 0.037 0.000 1.183 148 E HN 0.440 nan 8.360 nan 0.000 0.418 152 L N 3.687 124.739 121.223 -0.285 0.000 2.333 152 L HA 0.547 4.889 4.340 0.002 0.000 0.280 152 L C 0.013 177.004 176.870 0.203 0.000 1.004 152 L CA -0.299 54.575 54.840 0.056 0.000 0.820 152 L CB 1.566 43.639 42.059 0.023 0.000 1.247 152 L HN 0.629 nan 8.230 nan 0.000 0.416 153 E N 2.840 123.340 120.200 0.500 0.000 2.413 153 E HA -0.003 4.348 4.350 0.002 0.000 0.263 153 E C -0.734 176.041 176.600 0.293 0.000 1.015 153 E CA -0.433 56.281 56.400 0.523 0.000 0.916 153 E CB 0.570 30.557 29.700 0.477 0.000 0.947 153 E HN 0.570 nan 8.360 nan 0.000 0.440 154 D N 3.446 123.996 120.400 0.251 0.000 2.488 154 D HA -0.080 4.561 4.640 0.002 0.000 0.238 154 D C 0.821 177.184 176.300 0.105 0.000 1.138 154 D CA 0.411 54.498 54.000 0.145 0.000 0.873 154 D CB 0.934 41.795 40.800 0.102 0.000 1.183 154 D HN 0.589 nan 8.370 nan 0.000 0.458 155 E N 0.972 121.218 120.200 0.077 0.000 2.118 155 E HA -0.210 4.142 4.350 0.002 0.000 0.195 155 E C 1.441 178.071 176.600 0.049 0.000 0.992 155 E CA 1.180 57.616 56.400 0.061 0.000 0.804 155 E CB 0.193 29.921 29.700 0.047 0.000 0.741 155 E HN 0.462 nan 8.360 nan 0.000 0.458 156 S N -0.374 115.351 115.700 0.042 0.000 2.555 156 S HA -0.011 4.460 4.470 0.002 0.000 0.230 156 S C 1.484 176.100 174.600 0.026 0.000 0.978 156 S CA 0.456 58.674 58.200 0.030 0.000 0.934 156 S CB 0.105 63.318 63.200 0.023 0.000 0.766 156 S HN 0.159 nan 8.310 nan 0.000 0.533 157 K N 0.634 121.057 120.400 0.038 0.000 2.367 157 K HA 0.423 4.744 4.320 0.002 0.000 0.195 157 K C 0.799 177.418 176.600 0.032 0.000 1.060 157 K CA 0.305 56.610 56.287 0.030 0.000 1.022 157 K CB 0.466 32.989 32.500 0.038 0.000 0.894 157 K HN 0.422 nan 8.250 nan 0.000 0.540 158 A N 1.644 124.491 122.820 0.046 0.000 2.346 158 A HA 0.099 4.420 4.320 0.002 0.000 0.252 158 A C 0.968 178.559 177.584 0.012 0.000 1.089 158 A CA -0.170 51.890 52.037 0.037 0.000 0.797 158 A CB 0.450 19.481 19.000 0.053 0.000 1.047 158 A HN -0.036 nan 8.150 nan 0.000 0.494 159 K N 0.090 120.485 120.400 -0.008 0.000 2.097 159 K HA -0.062 4.259 4.320 0.002 0.000 0.206 159 K C 0.824 177.454 176.600 0.050 0.000 1.049 159 K CA 1.721 58.010 56.287 0.002 0.000 0.933 159 K CB -0.515 31.974 32.500 -0.019 0.000 0.717 159 K HN 0.966 nan 8.250 nan 0.000 0.442 160 S N -3.339 112.390 115.700 0.048 0.000 2.655 160 S HA 0.522 4.993 4.470 0.002 0.000 0.266 160 S C 0.490 175.130 174.600 0.066 0.000 1.149 160 S CA -0.241 58.003 58.200 0.073 0.000 0.818 160 S CB 1.101 64.369 63.200 0.114 0.000 1.130 160 S HN -0.002 nan 8.310 nan 0.000 0.476 161 A N 0.706 123.566 122.820 0.067 0.000 2.015 161 A HA 0.135 4.457 4.320 0.002 0.000 0.219 161 A C 1.873 179.500 177.584 0.071 0.000 1.163 161 A CA 1.413 53.486 52.037 0.060 0.000 0.646 161 A CB -1.165 17.865 19.000 0.050 0.000 0.806 161 A HN 1.346 nan 8.150 nan 0.000 0.448 162 I N -3.988 116.642 120.570 0.100 0.000 3.793 162 I HA 0.363 4.534 4.170 0.002 0.000 0.315 162 I C 0.386 176.601 176.117 0.164 0.000 1.275 162 I CA 0.149 61.527 61.300 0.130 0.000 1.214 162 I CB 0.445 38.530 38.000 0.143 0.000 1.018 162 I HN 0.090 nan 8.210 nan 0.000 0.439 163 L N 2.398 123.673 121.223 0.086 0.000 2.551 163 L HA 0.496 4.837 4.340 0.002 0.000 0.248 163 L C -0.487 176.357 176.870 -0.044 0.000 1.509 163 L CA -0.370 54.444 54.840 -0.044 0.000 0.842 163 L CB 0.321 42.209 42.059 -0.286 0.000 1.087 163 L HN 0.092 nan 8.230 nan 0.000 0.512 164 R N 1.932 122.436 120.500 0.007 0.000 2.254 164 R HA 0.388 4.729 4.340 0.002 0.000 0.318 164 R C -0.135 176.179 176.300 0.024 0.000 1.031 164 R CA -0.597 55.530 56.100 0.045 0.000 0.905 164 R CB 1.195 31.544 30.300 0.082 0.000 1.050 164 R HN 0.315 nan 8.270 nan 0.000 0.456 165 K N 3.889 124.307 120.400 0.029 0.000 2.436 165 K HA 0.058 4.379 4.320 0.002 0.000 0.275 165 K C 0.277 176.928 176.600 0.085 0.000 0.999 165 K CA 0.371 56.599 56.287 -0.099 0.000 0.980 165 K CB 0.581 32.943 32.500 -0.230 0.000 0.919 165 K HN 0.624 nan 8.250 nan 0.000 0.484 166 R N 1.625 122.099 120.500 -0.045 0.000 2.643 166 R HA 0.495 4.836 4.340 0.002 0.000 0.269 166 R C -1.983 174.447 176.300 0.216 0.000 1.037 166 R CA -1.032 55.186 56.100 0.197 0.000 0.894 166 R CB 0.848 31.217 30.300 0.115 0.000 1.238 166 R HN 0.405 nan 8.270 nan 0.000 0.459 167 L N 1.785 123.232 121.223 0.373 0.000 2.404 167 L HA 0.570 4.911 4.340 0.002 0.000 0.272 167 L C -1.256 175.636 176.870 0.037 0.000 0.980 167 L CA -0.407 54.564 54.840 0.218 0.000 0.836 167 L CB 1.821 44.041 42.059 0.268 0.000 1.238 167 L HN 0.719 nan 8.230 nan 0.000 0.408 168 R N 4.325 124.716 120.500 -0.182 0.000 2.599 168 R HA 0.658 4.999 4.340 0.002 0.000 0.295 168 R C -1.711 174.370 176.300 -0.364 0.000 0.963 168 R CA -0.588 55.411 56.100 -0.168 0.000 0.883 168 R CB 2.027 32.288 30.300 -0.065 0.000 1.171 168 R HN 0.501 nan 8.270 nan 0.000 0.450 169 Y N 0.935 121.169 120.300 -0.111 0.000 2.406 169 Y HA 0.303 4.855 4.550 0.003 0.000 0.340 169 Y C -0.043 175.848 175.900 -0.014 0.000 0.975 169 Y CA -1.005 57.020 58.100 -0.125 0.000 1.056 169 Y CB 1.839 40.071 38.460 -0.381 0.000 1.210 169 Y HN 0.209 nan 8.280 nan 0.000 0.448 170 K N 2.319 122.829 120.400 0.183 0.000 2.412 170 K HA 0.363 4.685 4.320 0.002 0.000 0.281 170 K C -0.631 176.072 176.600 0.172 0.000 1.027 170 K CA 0.210 56.573 56.287 0.128 0.000 0.989 170 K CB 0.481 33.033 32.500 0.087 0.000 0.935 170 K HN 0.607 nan 8.250 nan 0.000 0.475 171 T N 2.531 117.160 114.554 0.124 0.000 2.886 171 T HA 0.270 4.621 4.350 0.002 0.000 0.292 171 T C -0.710 173.965 174.700 -0.041 0.000 1.012 171 T CA -0.996 61.171 62.100 0.112 0.000 0.982 171 T CB 1.149 70.136 68.868 0.200 0.000 1.018 171 T HN 0.397 nan 8.240 nan 0.000 0.451 172 N N 2.335 120.939 118.700 -0.159 0.000 2.430 172 N HA 0.607 5.349 4.740 0.002 0.000 0.292 172 N C -0.122 175.262 175.510 -0.211 0.000 1.051 172 N CA -0.432 52.401 53.050 -0.361 0.000 0.917 172 N CB 1.705 39.751 38.487 -0.735 0.000 1.164 172 N HN 0.801 nan 8.380 nan 0.000 0.484 173 T N -1.340 113.152 114.554 -0.104 0.000 2.924 173 T HA 0.847 5.198 4.350 0.002 0.000 0.291 173 T C -0.308 174.322 174.700 -0.116 0.000 1.045 173 T CA -1.026 60.987 62.100 -0.144 0.000 1.015 173 T CB 1.913 70.649 68.868 -0.220 0.000 1.103 173 T HN 0.648 nan 8.240 nan 0.000 0.496 174 R N 0.657 121.043 120.500 -0.191 0.000 2.643 174 R HA 0.567 4.908 4.340 0.002 0.000 0.269 174 R C -1.753 174.438 176.300 -0.182 0.000 1.037 174 R CA -0.987 55.030 56.100 -0.137 0.000 0.894 174 R CB 0.811 31.117 30.300 0.010 0.000 1.238 174 R HN 0.482 nan 8.270 nan 0.000 0.459 175 F N 1.914 121.902 119.950 0.063 0.000 2.429 175 F HA 0.353 4.881 4.527 0.002 0.000 0.348 175 F C 0.604 176.499 175.800 0.159 0.000 1.109 175 F CA -0.480 57.590 58.000 0.116 0.000 1.232 175 F CB 0.841 39.898 39.000 0.094 0.000 1.157 175 F HN 0.249 nan 8.300 nan 0.000 0.564 176 I N 3.214 124.025 120.570 0.401 0.000 2.362 176 I HA 0.229 4.401 4.170 0.002 0.000 0.289 176 I C 0.150 176.475 176.117 0.346 0.000 0.994 176 I CA -0.927 60.569 61.300 0.327 0.000 1.158 176 I CB 1.028 39.205 38.000 0.296 0.000 1.315 176 I HN 0.497 nan 8.210 nan 0.000 0.451 177 E N 5.149 125.492 120.200 0.239 0.000 2.392 177 E HA 0.224 4.575 4.350 0.002 0.000 0.256 177 E C 0.236 176.888 176.600 0.087 0.000 1.145 177 E CA -0.585 55.907 56.400 0.152 0.000 0.929 177 E CB 0.821 30.575 29.700 0.089 0.000 0.998 177 E HN 0.228 nan 8.360 nan 0.000 0.442 178 R N 0.169 120.601 120.500 -0.112 0.000 2.734 178 R HA 0.464 4.805 4.340 0.002 0.000 0.266 178 R C 0.743 176.969 176.300 -0.125 0.000 1.044 178 R CA 0.383 56.257 56.100 -0.377 0.000 1.128 178 R CB -0.041 29.952 30.300 -0.512 0.000 1.010 178 R HN 0.775 nan 8.270 nan 0.000 0.461 179 G N -0.843 107.917 108.800 -0.066 0.000 2.332 179 G HA2 0.159 4.120 3.960 0.002 0.000 0.265 179 G HA3 0.159 4.120 3.960 0.002 0.000 0.265 179 G C 0.132 175.083 174.900 0.085 0.000 1.329 179 G CA -0.071 45.037 45.100 0.014 0.000 0.949 179 G HN 0.469 nan 8.290 nan 0.000 0.476 180 A N -0.502 122.359 122.820 0.068 0.000 1.902 180 A HA 0.072 4.394 4.320 0.002 0.000 0.217 180 A C 2.002 179.638 177.584 0.086 0.000 1.181 180 A CA 2.537 54.617 52.037 0.071 0.000 0.623 180 A CB -0.615 18.414 19.000 0.048 0.000 0.818 180 A HN 0.837 nan 8.150 nan 0.000 0.443 181 E N -1.299 118.957 120.200 0.094 0.000 2.072 181 E HA -0.193 4.158 4.350 0.002 0.000 0.191 181 E C 1.791 178.411 176.600 0.032 0.000 0.985 181 E CA 1.213 57.657 56.400 0.074 0.000 0.801 181 E CB -0.263 29.497 29.700 0.100 0.000 0.750 181 E HN 0.618 nan 8.360 nan 0.000 0.452 182 F N 1.915 121.826 119.950 -0.065 0.000 2.069 182 F HA -0.246 4.281 4.527 0.001 0.000 0.298 182 F C 1.836 177.611 175.800 -0.041 0.000 1.113 182 F CA 2.033 59.984 58.000 -0.082 0.000 1.214 182 F CB -0.105 38.885 39.000 -0.017 0.000 0.978 182 F HN 0.029 nan 8.300 nan 0.000 0.474 183 D N 0.340 120.931 120.400 0.318 0.000 2.144 183 D HA -0.202 4.439 4.640 0.002 0.000 0.199 183 D C 2.129 178.476 176.300 0.078 0.000 0.984 183 D CA 1.262 55.386 54.000 0.207 0.000 0.834 183 D CB -0.395 40.497 40.800 0.153 0.000 0.955 183 D HN 0.341 nan 8.370 nan 0.000 0.465 184 K N 0.440 120.860 120.400 0.033 0.000 2.026 184 K HA -0.080 4.241 4.320 0.002 0.000 0.208 184 K C 1.992 178.571 176.600 -0.035 0.000 1.048 184 K CA 1.248 57.540 56.287 0.008 0.000 0.929 184 K CB -0.008 32.501 32.500 0.015 0.000 0.713 184 K HN 0.033 nan 8.250 nan 0.000 0.439 185 A N 0.303 123.041 122.820 -0.136 0.000 1.873 185 A HA -0.127 4.194 4.320 0.002 0.000 0.215 185 A C 2.013 179.457 177.584 -0.234 0.000 1.186 185 A CA 1.147 53.050 52.037 -0.223 0.000 0.616 185 A CB -0.782 17.871 19.000 -0.580 0.000 0.823 185 A HN 0.433 nan 8.150 nan 0.000 0.442 186 F N 0.678 120.394 119.950 -0.389 0.000 2.186 186 F HA -0.160 4.368 4.527 0.002 0.000 0.299 186 F C 1.905 177.650 175.800 -0.090 0.000 1.090 186 F CA 1.804 59.599 58.000 -0.342 0.000 1.307 186 F CB 0.046 38.747 39.000 -0.498 0.000 1.019 186 F HN 0.219 nan 8.300 nan 0.000 0.489 187 D N -0.910 119.577 120.400 0.146 0.000 2.144 187 D HA -0.175 4.466 4.640 0.002 0.000 0.199 187 D C 2.414 178.749 176.300 0.059 0.000 0.984 187 D CA 1.356 55.426 54.000 0.116 0.000 0.834 187 D CB -0.557 40.290 40.800 0.078 0.000 0.955 187 D HN 0.197 nan 8.370 nan 0.000 0.465 188 S N -0.642 115.076 115.700 0.029 0.000 2.382 188 S HA -0.167 4.304 4.470 0.002 0.000 0.228 188 S C 1.820 176.435 174.600 0.025 0.000 1.027 188 S CA 0.606 58.817 58.200 0.017 0.000 0.991 188 S CB -0.397 62.810 63.200 0.012 0.000 0.823 188 S HN 0.225 nan 8.310 nan 0.000 0.469 189 F N 1.791 121.637 119.950 -0.172 0.000 2.146 189 F HA 0.056 4.584 4.527 0.002 0.000 0.298 189 F C 1.846 177.551 175.800 -0.159 0.000 1.096 189 F CA 1.370 59.239 58.000 -0.218 0.000 1.275 189 F CB -0.331 38.393 39.000 -0.460 0.000 1.008 189 F HN 0.212 nan 8.300 nan 0.000 0.480 190 I N 0.041 120.597 120.570 -0.023 0.000 2.226 190 I HA -0.253 3.918 4.170 0.002 0.000 0.245 190 I C 2.356 178.416 176.117 -0.095 0.000 1.100 190 I CA 1.658 62.929 61.300 -0.049 0.000 1.374 190 I CB -0.438 37.622 38.000 0.101 0.000 1.057 190 I HN 0.134 nan 8.210 nan 0.000 0.413 191 E N 1.419 121.586 120.200 -0.055 0.000 2.106 191 E HA -0.252 4.099 4.350 0.002 0.000 0.192 191 E C 2.066 178.612 176.600 -0.089 0.000 0.984 191 E CA 1.510 57.878 56.400 -0.053 0.000 0.806 191 E CB -0.090 29.596 29.700 -0.025 0.000 0.750 191 E HN 0.272 nan 8.360 nan 0.000 0.458 192 K N -0.613 119.712 120.400 -0.125 0.000 2.007 192 K HA -0.099 4.223 4.320 0.002 0.000 0.206 192 K C 2.048 178.530 176.600 -0.197 0.000 1.047 192 K CA 1.873 58.077 56.287 -0.139 0.000 0.937 192 K CB -0.356 32.069 32.500 -0.125 0.000 0.718 192 K HN 0.318 nan 8.250 nan 0.000 0.438 193 T N -3.319 111.028 114.554 -0.345 0.000 3.055 193 T HA 0.135 4.486 4.350 0.002 0.000 0.265 193 T C 1.437 176.010 174.700 -0.211 0.000 1.111 193 T CA 1.008 62.899 62.100 -0.349 0.000 1.118 193 T CB 0.125 68.614 68.868 -0.632 0.000 0.909 193 T HN 0.502 nan 8.240 nan 0.000 0.501 194 G N 0.692 109.392 108.800 -0.166 0.000 2.232 194 G HA2 0.056 4.017 3.960 0.002 0.000 0.226 194 G HA3 0.056 4.017 3.960 0.002 0.000 0.226 194 G C 1.198 176.052 174.900 -0.075 0.000 0.996 194 G CA 0.350 45.392 45.100 -0.096 0.000 0.626 194 G HN 1.724 nan 8.290 nan 0.000 0.509 195 G N -0.270 108.465 108.800 -0.109 0.000 2.168 195 G HA2 0.189 4.150 3.960 0.002 0.000 0.257 195 G HA3 0.189 4.150 3.960 0.002 0.000 0.257 195 G C 0.814 175.719 174.900 0.009 0.000 0.997 195 G CA 1.350 46.427 45.100 -0.037 0.000 0.708 195 G HN 2.305 nan 8.290 nan 0.000 0.520 196 A N -1.430 121.386 122.820 -0.007 0.000 2.247 196 A HA 0.943 5.265 4.320 0.002 0.000 0.313 196 A C 1.882 179.488 177.584 0.038 0.000 1.109 196 A CA 0.857 52.904 52.037 0.017 0.000 0.890 196 A CB 0.633 19.636 19.000 0.005 0.000 1.239 196 A HN 2.196 nan 8.150 nan 0.000 0.506 197 G N -2.107 106.720 108.800 0.045 0.000 2.143 197 G HA2 0.223 4.185 3.960 0.002 0.000 0.249 197 G HA3 0.223 4.185 3.960 0.002 0.000 0.249 197 G C 1.492 176.440 174.900 0.080 0.000 0.981 197 G CA 1.134 46.270 45.100 0.061 0.000 0.665 197 G HN 2.716 nan 8.290 nan 0.000 0.528 198 G N -1.000 107.848 108.800 0.080 0.000 2.231 198 G HA2 -0.187 3.774 3.960 0.002 0.000 0.206 198 G HA3 -0.187 3.774 3.960 0.002 0.000 0.206 198 G C 1.260 176.222 174.900 0.104 0.000 0.996 198 G CA 0.483 45.633 45.100 0.084 0.000 0.645 198 G HN 1.015 nan 8.290 nan 0.000 0.498 199 I N 0.854 121.512 120.570 0.147 0.000 2.208 199 I HA -0.173 3.998 4.170 0.002 0.000 0.245 199 I C 2.786 179.048 176.117 0.240 0.000 1.097 199 I CA 2.002 63.443 61.300 0.234 0.000 1.363 199 I CB -0.256 37.914 38.000 0.283 0.000 1.051 199 I HN 0.184 nan 8.210 nan 0.000 0.413 200 K N -0.053 120.438 120.400 0.152 0.000 2.097 200 K HA -0.101 4.220 4.320 0.002 0.000 0.205 200 K C 2.099 178.710 176.600 0.018 0.000 1.050 200 K CA 1.631 57.972 56.287 0.090 0.000 0.938 200 K CB -0.245 32.291 32.500 0.060 0.000 0.718 200 K HN 0.288 nan 8.250 nan 0.000 0.442 201 T N 2.209 116.778 114.554 0.025 0.000 2.737 201 T HA -0.094 4.258 4.350 0.002 0.000 0.265 201 T C 1.897 176.568 174.700 -0.048 0.000 1.038 201 T CA 1.452 63.549 62.100 -0.004 0.000 1.144 201 T CB -0.244 68.633 68.868 0.016 0.000 0.866 201 T HN 0.384 nan 8.240 nan 0.000 0.434 202 I N 0.082 120.608 120.570 -0.074 0.000 2.756 202 I HA -0.002 4.169 4.170 0.002 0.000 0.262 202 I C 2.485 178.527 176.117 -0.125 0.000 1.225 202 I CA 1.191 62.331 61.300 -0.268 0.000 1.472 202 I CB -0.396 37.269 38.000 -0.558 0.000 1.094 202 I HN 0.053 nan 8.210 nan 0.000 0.454 203 R N 2.021 122.438 120.500 -0.138 0.000 2.096 203 R HA -0.004 4.338 4.340 0.002 0.000 0.235 203 R C 1.371 177.563 176.300 -0.180 0.000 1.127 203 R CA 1.100 56.933 56.100 -0.446 0.000 0.968 203 R CB -0.097 29.667 30.300 -0.893 0.000 0.861 203 R HN 0.570 nan 8.270 nan 0.000 0.440 207 D N -0.175 120.198 120.400 -0.044 0.000 2.363 207 D HA -0.006 4.635 4.640 0.002 0.000 0.220 207 D C 0.301 176.443 176.300 -0.264 0.000 0.994 207 D CA 0.128 54.034 54.000 -0.155 0.000 0.890 207 D CB -0.080 40.625 40.800 -0.159 0.000 0.906 207 D HN 0.034 nan 8.370 nan 0.000 0.530 208 F N 1.253 121.017 119.950 -0.310 0.000 2.399 208 F HA 0.324 4.852 4.527 0.002 0.000 0.334 208 F C 0.993 176.492 175.800 -0.501 0.000 1.097 208 F CA -0.464 57.285 58.000 -0.418 0.000 1.076 208 F CB 1.164 39.775 39.000 -0.648 0.000 1.162 208 F HN -0.148 nan 8.300 nan 0.000 0.495 209 H N 3.234 122.316 119.070 0.020 0.000 2.717 209 H HA 0.332 4.890 4.556 0.002 0.000 0.366 209 H C -1.231 174.342 175.328 0.408 0.000 1.132 209 H CA -1.045 55.203 56.048 0.334 0.000 1.180 209 H CB 2.664 32.753 29.762 0.544 0.000 1.678 209 H HN 0.395 nan 8.280 nan 0.000 0.537 210 L N 3.344 124.992 121.223 0.708 0.000 2.305 210 L HA 0.360 4.701 4.340 0.002 0.000 0.281 210 L C -0.701 176.402 176.870 0.388 0.000 1.085 210 L CA -0.050 55.098 54.840 0.514 0.000 0.813 210 L CB 0.154 42.376 42.059 0.272 0.000 1.157 210 L HN 0.461 nan 8.230 nan 0.000 0.436 211 I N 5.174 125.895 120.570 0.252 0.000 2.447 211 I HA 0.491 4.662 4.170 0.002 0.000 0.287 211 I C -0.051 176.147 176.117 0.136 0.000 1.023 211 I CA -0.778 60.559 61.300 0.061 0.000 1.083 211 I CB 1.804 39.693 38.000 -0.186 0.000 1.245 211 I HN 0.758 nan 8.210 nan 0.000 0.434 212 A N 7.564 130.455 122.820 0.117 0.000 2.388 212 A HA 0.706 5.027 4.320 0.002 0.000 0.257 212 A C -0.477 176.985 177.584 -0.203 0.000 1.095 212 A CA -0.227 51.780 52.037 -0.050 0.000 0.791 212 A CB 0.388 19.344 19.000 -0.073 0.000 1.029 212 A HN 0.706 nan 8.150 nan 0.000 0.489 213 L N 2.030 123.048 121.223 -0.343 0.000 2.287 213 L HA 0.372 4.713 4.340 0.002 0.000 0.287 213 L C -0.654 175.880 176.870 -0.560 0.000 1.022 213 L CA -0.652 53.947 54.840 -0.403 0.000 0.814 213 L CB 1.594 43.374 42.059 -0.464 0.000 1.217 213 L HN 0.711 nan 8.230 nan 0.000 0.420 214 D N 3.460 123.623 120.400 -0.395 0.000 2.460 214 D HA 0.295 4.937 4.640 0.002 0.000 0.232 214 D C -0.657 175.511 176.300 -0.220 0.000 1.079 214 D CA -0.393 53.402 54.000 -0.341 0.000 0.864 214 D CB 0.579 41.248 40.800 -0.220 0.000 1.048 214 D HN -0.024 nan 8.370 nan 0.000 0.523 215 F N 3.289 123.117 119.950 -0.204 0.000 2.484 215 F HA 0.261 4.790 4.527 0.003 0.000 0.360 215 F C 1.409 177.140 175.800 -0.114 0.000 1.101 215 F CA -0.328 57.525 58.000 -0.246 0.000 1.251 215 F CB 0.633 39.214 39.000 -0.698 0.000 1.132 215 F HN 0.174 nan 8.300 nan 0.000 0.570 216 K N 1.404 121.932 120.400 0.213 0.000 4.267 216 K HA 0.261 4.582 4.320 0.002 0.000 0.252 216 K C -0.309 176.421 176.600 0.218 0.000 1.021 216 K CA -0.584 55.791 56.287 0.146 0.000 1.869 216 K CB -0.495 32.053 32.500 0.080 0.000 3.055 216 K HN 0.314 nan 8.250 nan 0.000 0.788 217 E N 0.540 120.836 120.200 0.159 0.000 2.452 217 E HA 0.332 4.683 4.350 0.002 0.000 0.261 217 E C 0.109 176.806 176.600 0.162 0.000 0.987 217 E CA 0.410 56.893 56.400 0.139 0.000 0.926 217 E CB 0.371 30.118 29.700 0.078 0.000 0.934 217 E HN 0.540 nan 8.360 nan 0.000 0.452 218 G N 1.503 110.352 108.800 0.082 0.000 2.574 218 G HA2 0.628 4.590 3.960 0.002 0.000 0.299 218 G HA3 0.628 4.590 3.960 0.002 0.000 0.299 218 G C -1.269 173.543 174.900 -0.147 0.000 1.298 218 G CA -0.878 44.100 45.100 -0.202 0.000 0.952 218 G HN 0.316 nan 8.290 nan 0.000 0.477 219 R N 0.071 120.455 120.500 -0.194 0.000 2.538 219 R HA 0.656 4.998 4.340 0.002 0.000 0.292 219 R C -2.317 173.995 176.300 0.019 0.000 1.008 219 R CA -1.016 55.060 56.100 -0.041 0.000 0.896 219 R CB 1.102 31.383 30.300 -0.033 0.000 1.187 219 R HN 0.367 nan 8.270 nan 0.000 0.440 220 F N 5.008 124.917 119.950 -0.067 0.000 2.482 220 F HA 0.693 5.221 4.527 0.003 0.000 0.331 220 F C -1.411 174.406 175.800 0.029 0.000 1.115 220 F CA -1.073 56.888 58.000 -0.066 0.000 0.955 220 F CB 1.880 40.837 39.000 -0.072 0.000 1.136 220 F HN 0.274 nan 8.300 nan 0.000 0.452 221 V N 7.261 126.908 119.914 -0.445 0.000 2.483 221 V HA 0.313 4.434 4.120 0.002 0.000 0.297 221 V C -0.129 175.506 176.094 -0.765 0.000 1.027 221 V CA -0.709 61.331 62.300 -0.433 0.000 0.855 221 V CB 1.564 33.268 31.823 -0.198 0.000 0.995 221 V HN 0.817 nan 8.190 nan 0.000 0.424 222 K N 2.789 122.775 120.400 -0.690 0.000 2.438 222 K HA 0.663 4.985 4.320 0.002 0.000 0.206 222 K C 0.486 176.883 176.600 -0.337 0.000 1.081 222 K CA 0.191 56.103 56.287 -0.623 0.000 1.053 222 K CB 1.595 33.709 32.500 -0.644 0.000 0.908 222 K HN 0.809 nan 8.250 nan 0.000 0.556 223 G N 0.636 109.272 108.800 -0.273 0.000 2.451 223 G HA2 0.373 4.334 3.960 0.002 0.000 0.292 223 G HA3 0.373 4.334 3.960 0.002 0.000 0.292 223 G C -1.744 173.060 174.900 -0.159 0.000 1.427 223 G CA -1.069 43.861 45.100 -0.284 0.000 0.792 223 G HN 0.008 nan 8.290 nan 0.000 0.498 224 F N 1.320 121.320 119.950 0.084 0.000 2.543 224 F HA 0.450 4.978 4.527 0.002 0.000 0.375 224 F C 1.566 177.486 175.800 0.200 0.000 1.075 224 F CA 0.743 58.834 58.000 0.152 0.000 1.225 224 F CB 0.956 40.074 39.000 0.196 0.000 1.099 224 F HN 1.333 nan 8.300 nan 0.000 0.561 225 G N 2.961 111.941 108.800 0.300 0.000 2.179 225 G HA2 -0.304 3.657 3.960 0.002 0.000 0.257 225 G HA3 -0.304 3.657 3.960 0.002 0.000 0.257 225 G C 0.112 175.082 174.900 0.115 0.000 1.010 225 G CA -0.170 45.005 45.100 0.125 0.000 0.736 225 G HN 0.664 nan 8.290 nan 0.000 0.513 226 Q N -0.484 119.349 119.800 0.054 0.000 3.075 226 Q HA 0.605 4.947 4.340 0.002 0.000 0.318 226 Q C 0.081 175.983 176.000 -0.164 0.000 0.907 226 Q CA 0.220 55.999 55.803 -0.040 0.000 0.882 226 Q CB 1.409 30.164 28.738 0.028 0.000 1.386 226 Q HN 0.743 nan 8.270 nan 0.000 0.408 227 A N 1.179 123.829 122.820 -0.284 0.000 2.337 227 A HA 0.834 5.155 4.320 0.002 0.000 0.329 227 A C -1.432 175.876 177.584 -0.461 0.000 1.146 227 A CA -0.332 51.557 52.037 -0.247 0.000 0.800 227 A CB 0.801 19.708 19.000 -0.155 0.000 1.220 227 A HN 0.432 nan 8.150 nan 0.000 0.472 228 Y N 0.338 120.692 120.300 0.089 0.000 2.524 228 Y HA 0.445 4.996 4.550 0.002 0.000 0.347 228 Y C -0.588 175.351 175.900 0.066 0.000 1.005 228 Y CA -0.913 57.261 58.100 0.123 0.000 1.025 228 Y CB 2.143 40.719 38.460 0.193 0.000 1.275 228 Y HN 0.578 nan 8.280 nan 0.000 0.460 229 D N 2.578 123.092 120.400 0.190 0.000 2.163 229 D HA 0.595 5.237 4.640 0.002 0.000 0.248 229 D C -0.684 175.690 176.300 0.123 0.000 1.035 229 D CA -0.028 54.036 54.000 0.107 0.000 0.872 229 D CB 1.756 42.590 40.800 0.056 0.000 1.183 229 D HN 0.394 nan 8.370 nan 0.000 0.445 230 I N 1.556 122.178 120.570 0.087 0.000 2.647 230 I HA 0.435 4.607 4.170 0.002 0.000 0.295 230 I C -1.150 175.035 176.117 0.113 0.000 1.078 230 I CA -1.032 60.327 61.300 0.098 0.000 1.048 230 I CB 2.397 40.453 38.000 0.094 0.000 1.239 230 I HN 0.018 nan 8.210 nan 0.000 0.421 231 L N 5.327 126.615 121.223 0.109 0.000 2.676 231 L HA 0.686 5.027 4.340 0.002 0.000 0.262 231 L C 0.164 177.087 176.870 0.088 0.000 0.965 231 L CA 0.567 55.470 54.840 0.105 0.000 0.920 231 L CB 1.067 43.172 42.059 0.077 0.000 1.260 231 L HN 0.902 nan 8.230 nan 0.000 0.422 232 G N 4.287 113.145 108.800 0.097 0.000 2.596 232 G HA2 -0.391 3.570 3.960 0.002 0.000 0.304 232 G HA3 -0.391 3.570 3.960 0.002 0.000 0.304 232 G C 0.330 175.268 174.900 0.063 0.000 1.189 232 G CA 0.756 45.897 45.100 0.068 0.000 0.986 232 G HN 1.071 nan 8.290 nan 0.000 0.548 233 D N 1.108 121.534 120.400 0.044 0.000 2.328 233 D HA 0.233 4.875 4.640 0.002 0.000 0.221 233 D C 0.563 176.886 176.300 0.038 0.000 1.072 233 D CA 0.475 54.496 54.000 0.036 0.000 0.850 233 D CB 0.220 41.035 40.800 0.024 0.000 0.922 233 D HN 0.347 nan 8.370 nan 0.000 0.516 234 K N 0.759 121.188 120.400 0.049 0.000 2.182 234 K HA 0.540 4.861 4.320 0.002 0.000 0.262 234 K C -0.124 176.516 176.600 0.066 0.000 0.957 234 K CA -0.598 55.721 56.287 0.052 0.000 0.842 234 K CB 2.375 34.906 32.500 0.051 0.000 1.099 234 K HN 0.110 nan 8.250 nan 0.000 0.438 235 I N 0.999 121.613 120.570 0.073 0.000 2.647 235 I HA 0.564 4.736 4.170 0.002 0.000 0.295 235 I C -0.789 175.417 176.117 0.148 0.000 1.078 235 I CA -1.101 60.261 61.300 0.104 0.000 1.048 235 I CB 2.297 40.337 38.000 0.065 0.000 1.239 235 I HN 0.582 nan 8.210 nan 0.000 0.421 236 A N 4.036 126.982 122.820 0.209 0.000 2.486 236 A HA 0.575 4.897 4.320 0.002 0.000 0.300 236 A C -1.584 176.199 177.584 0.333 0.000 1.048 236 A CA -0.456 51.718 52.037 0.228 0.000 0.696 236 A CB 1.340 20.416 19.000 0.126 0.000 1.278 236 A HN 0.598 nan 8.150 nan 0.000 0.405 237 Y N 2.634 123.050 120.300 0.195 0.000 2.442 237 Y HA 0.337 4.888 4.550 0.002 0.000 0.330 237 Y C 0.794 176.647 175.900 -0.079 0.000 1.129 237 Y CA 0.015 58.114 58.100 -0.002 0.000 1.365 237 Y CB 1.107 39.606 38.460 0.064 0.000 1.233 237 Y HN 0.317 nan 8.280 nan 0.000 0.529 238 V N 4.943 124.476 119.914 -0.634 0.000 3.129 238 V HA 0.012 4.133 4.120 0.002 0.000 0.259 238 V C 1.622 177.227 176.094 -0.815 0.000 1.116 238 V CA 1.595 63.553 62.300 -0.571 0.000 1.127 238 V CB -0.347 31.265 31.823 -0.353 0.000 0.742 238 V HN 1.013 nan 8.190 nan 0.000 0.474 239 G N -0.778 107.018 108.800 -1.673 0.000 3.814 239 G HA2 0.052 4.014 3.960 0.002 0.000 0.293 239 G HA3 0.052 4.014 3.960 0.002 0.000 0.293 239 G C 0.583 175.181 174.900 -0.504 0.000 1.243 239 G CA -0.192 44.302 45.100 -1.010 0.000 1.053 239 G HN 0.301 nan 8.290 nan 0.000 0.562 240 D N 1.207 121.402 120.400 -0.342 0.000 2.158 240 D HA -0.101 4.540 4.640 0.002 0.000 0.197 240 D C 1.994 178.283 176.300 -0.018 0.000 0.995 240 D CA 0.856 54.845 54.000 -0.018 0.000 0.846 240 D CB 0.313 41.106 40.800 -0.012 0.000 0.941 240 D HN 0.209 nan 8.370 nan 0.000 0.456 241 K N 0.499 120.850 120.400 -0.081 0.000 2.525 241 K HA 0.164 4.485 4.320 0.002 0.000 0.192 241 K C 1.260 177.840 176.600 -0.034 0.000 1.029 241 K CA 0.399 56.657 56.287 -0.049 0.000 1.029 241 K CB 0.102 32.563 32.500 -0.064 0.000 0.814 241 K HN 0.200 nan 8.250 nan 0.000 0.503 242 G N 2.275 111.035 108.800 -0.067 0.000 2.796 242 G HA2 -0.270 3.692 3.960 0.002 0.000 0.571 242 G HA3 -0.270 3.692 3.960 0.002 0.000 0.571 242 G C -0.453 174.367 174.900 -0.133 0.000 1.370 242 G CA -0.548 44.497 45.100 -0.092 0.000 0.856 242 G HN 0.317 nan 8.290 nan 0.000 0.538 243 N N 1.289 119.899 118.700 -0.150 0.000 2.047 243 N HA -0.000 4.741 4.740 0.002 0.000 0.292 243 N C -0.345 175.081 175.510 -0.139 0.000 1.356 243 N CA -0.007 52.971 53.050 -0.121 0.000 0.836 243 N CB 0.769 39.231 38.487 -0.042 0.000 1.113 243 N HN 0.396 nan 8.380 nan 0.000 0.495 244 P HA 0.035 nan 4.420 nan 0.000 0.257 244 P C -0.160 176.971 177.300 -0.282 0.000 1.241 244 P CA 0.265 63.212 63.100 -0.254 0.000 0.816 244 P CB 0.249 31.767 31.700 -0.303 0.000 1.150 245 H N 1.192 120.184 119.070 -0.130 0.000 2.730 245 H HA 0.105 4.663 4.556 0.002 0.000 0.376 245 H C 1.112 176.295 175.328 -0.242 0.000 1.299 245 H CA 0.413 56.340 56.048 -0.201 0.000 1.447 245 H CB 0.039 29.705 29.762 -0.161 0.000 1.493 245 H HN 0.043 nan 8.280 nan 0.000 0.619 246 N N 0.294 118.847 118.700 -0.245 0.000 2.741 246 N HA -0.229 4.513 4.740 0.002 0.000 0.250 246 N C -0.587 174.827 175.510 -0.160 0.000 1.115 246 N CA 0.988 53.885 53.050 -0.255 0.000 0.724 246 N CB -1.290 37.159 38.487 -0.062 0.000 1.090 246 N HN 0.616 nan 8.380 nan 0.000 0.558 247 F N -2.917 117.019 119.950 -0.023 0.000 3.074 247 F HA -0.307 4.221 4.527 0.002 0.000 0.287 247 F C 1.616 177.233 175.800 -0.305 0.000 0.932 247 F CA 0.627 58.567 58.000 -0.101 0.000 0.995 247 F CB -2.081 36.863 39.000 -0.093 0.000 0.966 247 F HN 0.264 nan 8.300 nan 0.000 0.721 248 A N -0.704 122.070 122.820 -0.077 0.000 2.084 248 A HA -0.153 4.168 4.320 0.002 0.000 0.221 248 A C 1.359 178.874 177.584 -0.115 0.000 1.161 248 A CA 1.551 53.536 52.037 -0.087 0.000 0.653 248 A CB -1.010 17.964 19.000 -0.044 0.000 0.802 248 A HN 0.836 nan 8.150 nan 0.000 0.457 249 H N 0.000 119.104 119.070 0.057 0.000 2.539 249 H HA 0.000 4.557 4.556 0.002 0.000 0.296 249 H CA 0.000 56.070 56.048 0.037 0.000 1.023 249 H CB 0.000 29.789 29.762 0.045 0.000 1.292 249 H HN 0.000 nan 8.280 nan 0.000 0.496